Lecture Hall Bldg. K402
[Theoretical Chemistry, Chemoinformatics, and Computational Chemistry]
Sunday, March 22, AM
Theory, Informatics, and Computational Methods
Chair: KITAGAWA, Yasutaka
(09:30-10:20)
* 9:20-9:30: interval for laptop PC connection.(1E2-04, 1E2-05, 1E2-06, 1E2-07)
1E2-04
Molecular Dynamics Simulation of Hepatitis B Virus Capsid Using Center of Mass Constraints (Grad. Sch. Sci., Kitasato Univ.) º WATANABE, Hikaru; WATANABE, Go; IWADATE, Mitsuo; UMEYAMA, Hideaki; HAYAKAWA, Michiyo; MURAKAMI, Yoshiki; YONEDA, Shigetaka
1E2-05
Development of Divide-and-Conquer Unitary Coupled Cluster Method using Variational Quantum Eigensolver (Sch. Advanced Sci. Eng., Waseda Univ.) º TAKANASHI, Tomoya; YOSHIKAWA, Takeshi; NAKAI, Hiromi
1E2-06
Hartree Fock approximation in Skyrmion (Kaisei High Sch.) º YAMAGISHI, Tomohito
1E2-07*
Orbital Phase Perspective of Goodenough-Kanamori-Anderson Rules (GKA Rules) in Superexchange Interaction (Grad. Sch. Nat. Sci. & Tech., Gifu Univ.; Fac. Eng., Gifu Univ.) º NARUSE, Yuji; TAKAMORI, Atsushi
Chair: SEINO, Junji
(10:30-11:20)
* 10:20-10:30: interval for laptop PC connection.(1E2-10, 1E2-11, 1E2-13)
1E2-10
Spin contamination errors in DFT/plane-wave calculations (RIECEN, AIST) º TADA, Kohei; KAWAKAMI, Takashi; KITAGAWA, Yasutaka; OKUMURA, Mitsutaka; YAMAGUCHI, Kizashi; TANAKA, Shingo
1E2-11*#
Study on the Electron Density Maps calculated from the Discrete Cosine Transform (The Institution of Professional Engineers, Japan) º HIRAGUCHI, Hideo
1E2-13*#
Informatics in Chemical Crystallography: Bayesian Inference from X-ray Diffraction Data (PRESTO, JST; RIKEN CEMS; Grad. Sch. Arts and Sci., The Univ. of Tokyo) º HOSHINO, Manabu; NAKANISHI-OHNO, Yoshinori; HASHIZUME, Daisuke
Chair: SATO, Hirofumi
(11:30-12:30)
* 11:20-11:30: interval for laptop PC connection.(1E2-16, 1E2-18, 1E2-20)
1E2-16*#
Element-specific descriptors for stability of alloy nanoparticles (GREEN, NIMS) º NANBA, Yusuke; KOYAMA, Michihisa
1E2-18*#
Deep learning of graph-structured process and material information for accelerated exploration of electron-/ion-conducting polymers (Sch. Advanced Sci. Eng., Waseda Univ.) º HATAKEYAMA, Kan; UMEKI, Momoka; KIMURA, Satoshi; OYAIZU, Kenichi
1E2-20*#
Development of the machine-learned correlation model: systematic assessment on chemical properties (WISE; Sch. Advanced Sci. Eng., Waseda Univ.; ESICB, Kyoto Univ.) º IKABATA, Yasuhiro; SEINO, Jyunji; YOSHIKAWA, Takeshi; FUJISAWA, Ryo; NAKAI, Hiromi
Sunday, March 22, PM
Chair: NAKAI, Hiromi
(13:40-14:40)
* 13:30-13:40: interval for laptop PC connection.(1E2-29, 1E2-31, 1E2-33)
1E2-29*#
The development of anharmonic vibrational state theory using novel vibrational coordinate with backflow transformation (Grad. Sch. Nanobiosci., Yokohama City Univ.) º ISHII, Kiriko; TACHIKAWA, Masanori; KITA, Yukiumi
1E2-31*#
Development of the New Method to Calculate Free Energy Reaction Network of High-Dimensional Metadynamics by Using Scaled Hypersphere Search Method (CCS, Univ. of Tsukuba) º MITSUTA, Yuki; SHIGETA, Yasuteru
1E2-33*
A systematic exploration of minimum energy conical intersections using a semi-empirical Hamiltonian method: Toward a theoretical screening of fluorescent molecules (Fac. Sci., Hokkaido Univ.; WPI-ICReDD; PRESTO, JST; Max Planck Institute for Coal Research; NIMS) º HARABUCHI, Yu; THIEL, Walter; MAEDA, Satoshi
Chair: TAKAHASHI, Satoshi
(14:50-15:40)
* 14:40-14:50: interval for laptop PC connection.(1E2-36, 1E2-37, 1E2-38, 1E2-39, 1E2-40)
1E2-36
Searching structures of a glycine and peptides by applying the scaled hypersphere search method to discrete atoms (Grad. Sch. Sys. Eng., Wakayama Univ.) º MIDORO, Yuuki; KODAYA, Yoshitomo; OKI, Takuto; MUKAI, Akira; YAMAKADO, Hideo; OHNO, Koichi
Chemical Reaction and Dynamics
1E2-37#
Study on cyclization reaction of cyanate resin by quantum chemical reaction path searching method (Grad. Sch. Sci., Tohoku Univ.) º KISHIMOTO, Naoki; XI, Yingxiao; ZHANG, Dapeng
1E2-38
Theoretical study on the metal cation effects on α-acid isomerization (Sch. Eng., Kyoto Univ.) º KIMURA, Minami; HIGASHI, Masahiro; SATO, Hirofumi
1E2-39
Theoretical study on excited-state relaxation process of bacteriochlorophyll a (Sch. Eng., Kyoto Univ.) º TAKABAYASHI, Yuji; HIGASHI, Masahiro; SATO, Hirofumi
1E2-40
Theoretical study on stereoselectivity in an organocatalytic asymmetric reaction (Sch. Eng., Kyoto Univ.) º TSUJIMURA, Satoru; HIGASHI, Masahiro; SATO, Hirofumi
Chair: KISHIMOTO, Naoki
(15:50-16:50)
* 15:40-15:50: interval for laptop PC connection.(1E2-42, 1E2-44, 1E2-46)
1E2-42*
Intuitive pictures of dynamical reaction processes based on the static reaction path (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.) º TSUTSUMI, Takuro; ONO, Yuriko; ARAI, Zin; TAKETSUGU, Tetsuya
1E2-44*
Large scale molecular dynamics simulation of Tricresyl phosphate-Iron oxide interface by a hybrid quantum-classical method (Grad. Sch. Eng., Nagoya Inst. of Tech.; Idemitsu Kosan Co. Ltd.; ADMAT) º UEMURA, Naoki; HARADA, Yosuke; OGATA, Shuji
1E2-46*#
Numerical elucidation of factors affecting the self-assembly of PdnL2n systems (Grad. Sch. Arts and Sci., The Univ. of Tokyo) º TAKAHASHI, Satoshi; SASAKI, Yuya; SATO, Hirofumi; HIRAOKA, Shuichi
Chair: SHIGETA, Yasuteru
(17:00-18:00)
* 16:50-17:00: interval for laptop PC connection.(1E2-49, 1E2-51, 1E2-53)
1E2-49*#
Hierarchical Understanding of Water Splitting and H2 Evolution Mechanisms by a Ruthenium(II) Pincer Complex (Grad. Sch. Eng., Kyoto Univ.) º YOSHIDA, Yuichiro; YOKOI, Hayato; SATO, Hirofumi
1E2-51*#
Theoretical Analysis of the Kinetic Isotope Effect on Carboxylation in RubisCO (Grad. Sch. of Sci. Technol., Sophia Univ.) º JIANG, Tianlong; MORIWAKI, Kenta; KOBAYASHI, Osamu; ISHIMURA, Kazuya; DANIELACHE, Sebastian; NANBU, Shinkoh
1E2-53*#
Computational chemical analysis of olefin polymerization reaction by (pyridylamido)Hf catalyst: The influence of counteranions on reaction rates (Grad. Sch. Info., Nagoya Univ.) º MISAWA, Nana; SUZUKI, Yuichi; KOGA, Nobuaki; NAGAOKA, Masataka
Monday, March 23, AM
Structure and Fluctuation
Chair: HIGASHI, Masahiro
(09:10-09:50)
* 9:00-9:10: interval for laptop PC connection.(2E2-02, 2E2-03, 2E2-04, 2E2-05)
2E2-02
Origins of strong Raman activity of low-frequency modes of prism carbons (Grad. Sch. Sci. Eng., The Univ. of Electro-Communications) º YAMAGUCHI, Keigo; YAMAKITA, Yoshihiro; OHNO, Koichi
2E2-03
Theoretical Study of Olefin Polymerization Reaction by Phenoxy-Imine Catalyst (Grad. Sch. Info., Nagoya Univ.) º MORIYA, Hirokazu; SOUMEN, Saha; TANAKA, Yuichi; KOGA, Nobuaki; NAGAOKA, Masataka
2E2-04
Diversity of allosteric T-R state transition of human hemoglobin: Application of Principal Component Analysis and MT method (Grad. Sch. Info., Nagoya Univ.) º KITAMURA, Yukichi; SUZUKI, Kentaro; NAGAOKA, Masataka
2E2-05
Theoretical Study of The CRISPR-Cas9 Off-target Effect by Molecular Dynamics Simulations (Sch. Sci. Eng., Univ. of Tsukuba) º OKUHARA, Chika; SU, Haibin; HARADA, Ryuhei; SHIGETA, Yasuteru
Property and Functionality
Chair: ISHIDA, Toyokazu
(10:00-11:00)
* 9:50-10:00: interval for laptop PC connection.(2E2-07, 2E2-09, 2E2-11, 2E2-12)
2E2-07*#
Free energy analysis of adsorption of amino-acid analogs onto polymer/water interface (Grad. Sch. Eng. Sci., Osaka Univ.) º YASOSHIMA, Nobuhiro; MATUBAYASI, Nobuyuki
2E2-09*#
Molecular Modeling of Nano-Structured Ionic Liquid Crystal: Structural and Water Adsorption Properties (Grad. Sim. Studies, Univ. of Hyogo) º ISHII, Yoshiki; WATANABE, Go; MATUBAYASI, Nobuyuki; KATO, Takashi; WASHIZU, Hitoshi
2E2-11
Molecular level analysis of PVA hydrogel through all-atom molecular dynamics simulation (Grad. Sch. Eng. Sci., Osaka Univ.) º OSUMI, Risa; YAMADA, Kazuo; MATUBAYASI, Nobuyuki
2E2-12
Theoretical study on solvent dependence of optical properties of TCNQ (Grad. Sch. Eng., Kyoto Univ.) º HIGA, Mikako; HIGASHI, Masahiro; SATO, Hirofumi
Chair: MATSUI, Toru
(11:10-12:00)
* 11:00-11:10: interval for laptop PC connection.(2E2-14, 2E2-15, 2E2-16, 2E2-17, 2E2-18)
2E2-14#
Theoretical study on the solvent dependency of excited-state intramolecular proton transfer in HBT (Sch. Eng., Kyoto Univ.) º NAKA, Keiji; HIGASHI, Masahiro; SATO, Hirohumi
2E2-15
Theoretical Study on the Electronic Structure of Heavy Alkali Metal Suboxides (IMCE, Kyushu Univ.) º HORI, Mikiya; TSUJI, Yuta; YOSHIZAWA, Kazunari
2E2-16
Theoretical study on the electrical conduction in single-molecular parallel circuits (IMCE, Kyushu Univ.) º OKAZAWA, Kazuki; TSUJI, Yuta; YOSHIZAWA, Kazunari
2E2-17#
On the potential of achieving voltage increase in metal-ion batteries by p doping of different types of oxides: a theoretical perspective (Centre EMT, Institut National de la Recherche Scientifique) KOCH, Daniel; º MANZHOS, Sergei
2E2-18
Theoretical study on relationships between structures, open-shell/aromatic natures and optical/magnetic properties of nonplanar conjugated macrocycles involving five-membered rings (Grad. Sch. Eng. Sci., Osaka Univ.) º KISHI, Ryohei; YAMANE, Masaki; SUGIURA, Ryosuke; SHIMIZU, Yosuke; NAKANO, Masayoshi
Monday, March 23, PM
others
Chair: OKUMURA, Mitutaka
(13:10-13:40)
* 13:00-13:10: interval for laptop PC connection.(2E2-26)
2E2-26 Young Scholar Lectures of CSJ
Theoretical Chemistry Toward a Comprehensive Understanding of Degeneracy and Pseudo-Degeneracy (FIFC, Kyoto Univ.) º HARUTA, Naoki
Chair: KISHI, Ryohei
(13:50-14:40)
* 13:40-13:50: interval for laptop PC connection.(2E2-30, 2E2-31, 2E2-33)
2E2-30
Theoretical analysis of the positron annihilation spectra for polyatomic molecules (Grad. Sch. Nanobiosci., Yokohama City Univ.) º DOHI, Kaito; TACHIKAWA, Masanori; KITA, Yukiumi
2E2-31*
Quantum Chemical Exploration of Isomers and Reaction Channels of Amino Acide Molecules (Grad. Sch. Sci., Tohoku Univ.) º OHNO, Koichi; KISHIMOTO, Naoki; SATOH, Hiroko; IWAMOTO, Takeaki
2E2-33*
Computational Analysis for Catalytic Principle of Glycoside Hydrolase (GH) (CD-FMat, AIST) º ISHIDA, Toyokazu; PARKS, Jerry M.; SMITH, Jeremy C.